/9H2O/9Agua-solo/gas CONF1

Title:	/9H2O/9Agua-solo/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497263
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF1_orca
O	2.470556	-1.257239	-0.029173
H	2.541101	-0.264642	0.027756
H	3.365149	-1.601490	-0.035799
H	-2.643394	0.789801	-0.046357
H	-2.225808	-1.267888	-0.106503
H	-0.316124	-1.509008	-1.449799
O	2.377945	1.366054	0.119093
H	1.827257	1.583274	-0.652782
O	-1.560720	1.993677	0.075691
H	-0.966986	1.936529	-0.693966
H	1.775617	1.469648	0.875934
H	-0.984391	1.809536	0.837827
O	-1.532306	-1.987434	-0.141678
H	-1.995840	-2.811312	-0.301425
O	-3.224422	-0.021403	-0.067605
H	-3.792500	0.045106	0.701210
O	0.422377	-1.171994	-1.988912
H	1.215844	-1.368659	-1.463890
O	0.379612	1.449085	-1.891092
H	0.408596	1.820380	-2.774805
H	0.358716	0.456984	-1.997196
O	0.364804	-1.460599	1.847109
H	-0.352269	-1.749577	1.254487
H	1.174740	-1.572366	1.320598
O	0.289408	1.154751	2.022192
H	0.316479	1.425315	2.941586
H	0.273363	0.156435	2.015866

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996728
O1	H3	0.958566
H4	O15	0.998047
H5	O13	0.999964
H6	O17	0.974477
O7	H8	0.972745
O7	H11	0.972800
O9	H12	0.973095
O9	H10	0.973734
O13	H14	0.958727
O15	H16	0.958234
O17	H18	0.971553
O19	H20	0.958983
O19	H21	0.997978
O22	H24	0.972472
O22	H23	0.974116
O25	H26	0.958761
O25	H27	0.998465

Total SCF energy

	Value	Units
Total Energy	-686.55631912	Eh
Nuclear Repulsion	617.51023740	Eh
Electronic Energy	-1304.06655653	Eh
One Electron Energy	-2177.77230151	Eh
Two Electron Energy	873.70574499	Eh
Potential Energy	-1368.93456211	Eh
Kinetic Energy	682.37824299	Eh
Virial Ratio	2.00612282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00420	-0.04205	-0.03785
y	-0.65068	0.05497	-0.59571
z	0.46736	-0.07125	0.39612
μ [Debye]			1.82091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55631912	Eh
Dispersion correction	-0.01069919	Eh
Final Single Point Energy	-686.48385543	Eh
Nuclear Repulsion	617.5102374	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF1_orca
O	2.471047	-1.256058	-0.028183
H	2.542459	-0.263156	0.023049
H	3.364844	-1.601397	-0.035881
H	-2.644704	0.791597	-0.044646
H	-2.226906	-1.267696	-0.101423
H	-0.313913	-1.510414	-1.452865
O	2.378695	1.364625	0.120146
H	1.829494	1.587130	-0.651078
O	-1.559319	1.992552	0.075625
H	-0.964879	1.935723	-0.692987
H	1.776473	1.472927	0.876151
H	-0.983521	1.807470	0.837713
O	-1.532443	-1.986162	-0.144031
H	-1.995212	-2.811063	-0.300274
O	-3.224248	-0.020825	-0.070614
H	-3.797170	0.044225	0.695106
O	0.424839	-1.169064	-1.988728
H	1.217356	-1.370764	-1.464067
O	0.387318	1.450206	-1.891700
H	0.409036	1.814328	-2.777842
H	0.338007	0.457627	-1.988440
O	0.364914	-1.458210	1.846278
H	-0.351531	-1.750745	1.254602
H	1.175316	-1.575275	1.321641
O	0.292303	1.154804	2.023186
H	0.318282	1.424082	2.942555
H	0.270260	0.156500	2.015079

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996784
O1	H3	0.958223
H4	O15	0.998286
H5	O13	1.000144
H6	O17	0.974384
O7	H8	0.972582
O7	H11	0.972597
O9	H12	0.972922
O9	H10	0.973321
O13	H14	0.958660
O15	H16	0.958540
O17	H18	0.971615
O19	H20	0.958282
O19	H21	0.998501
O22	H24	0.972471
O22	H23	0.974141
O25	H26	0.958345
O25	H27	0.998580

Total SCF energy

	Value	Units
Total Energy	-686.55626253	Eh
Nuclear Repulsion	617.57168160	Eh
Electronic Energy	-1304.12794413	Eh
One Electron Energy	-2177.90582336	Eh
Two Electron Energy	873.77787923	Eh
Potential Energy	-1368.93845072	Eh
Kinetic Energy	682.38218818	Eh
Virial Ratio	2.00611692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03539	-0.03348	-0.06887
y	-0.66809	0.05891	-0.60918
z	0.47647	-0.07322	0.40325
μ [Debye]			1.86515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55626253	Eh
Dispersion correction	-0.01069953	Eh
Final Single Point Energy	-686.48382351	Eh
Nuclear Repulsion	617.5716816	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF1_orca
O	2.471190	-1.255925	-0.029160
H	2.542051	-0.263078	0.025405
H	3.365083	-1.600986	-0.036382
H	-2.644744	0.791094	-0.045287
H	-2.227953	-1.268030	-0.104478
H	-0.315105	-1.509552	-1.451012
O	2.378536	1.364717	0.119301
H	1.828548	1.585724	-0.651819
O	-1.559914	1.992024	0.076576
H	-0.965570	1.936757	-0.692172
H	1.776490	1.472274	0.875560
H	-0.983580	1.807255	0.838322
O	-1.533403	-1.986646	-0.142575
H	-1.995386	-2.811781	-0.299772
O	-3.224727	-0.021045	-0.070737
H	-3.797698	0.044598	0.694895
O	0.423289	-1.169717	-1.988165
H	1.216208	-1.370462	-1.463718
O	0.383762	1.449336	-1.891801
H	0.408620	1.816571	-2.776502
H	0.348648	0.456984	-1.992259
O	0.365099	-1.458210	1.846397
H	-0.351453	-1.750121	1.254601
H	1.175357	-1.574250	1.321308
O	0.291931	1.154611	2.023365
H	0.318738	1.424606	2.942489
H	0.272783	0.156218	2.015990

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996867
O1	H3	0.958209
H4	O15	0.998297
H5	O13	1.000130
H6	O17	0.974293
O7	H8	0.972603
O7	H11	0.972602
O9	H12	0.972912
O9	H10	0.973279
O13	H14	0.958638
O15	H16	0.958539
O17	H18	0.971629
O19	H20	0.958215
O19	H21	0.998042
O22	H24	0.972472
O22	H23	0.974105
O25	H26	0.958334
O25	H27	0.998604

Total SCF energy

	Value	Units
Total Energy	-686.55629133	Eh
Nuclear Repulsion	617.56802251	Eh
Electronic Energy	-1304.12431384	Eh
One Electron Energy	-2177.89737586	Eh
Two Electron Energy	873.77306203	Eh
Potential Energy	-1368.93918282	Eh
Kinetic Energy	682.38289149	Eh
Virial Ratio	2.00611592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01705	-0.03752	-0.05457
y	-0.66128	0.05745	-0.60383
z	0.47342	-0.07223	0.40119
μ [Debye]			1.84792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55629133	Eh
Dispersion correction	-0.01069878	Eh
Final Single Point Energy	-686.48385936	Eh
Nuclear Repulsion	617.56802251	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF1_orca
O	2.471864	-1.255861	-0.029465
H	2.541479	-0.262633	0.025085
H	3.366158	-1.600119	-0.037622
H	-2.643741	0.789340	-0.047766
H	-2.228856	-1.268589	-0.105934
H	-0.316674	-1.508071	-1.448994
O	2.379733	1.364967	0.118600
H	1.828963	1.583478	-0.652801
O	-1.560714	1.991211	0.078752
H	-0.967136	1.935751	-0.690698
H	1.777229	1.469771	0.874986
H	-0.983850	1.805569	0.840000
O	-1.534595	-1.987797	-0.141006
H	-1.996265	-2.813028	-0.298471
O	-3.225430	-0.021673	-0.072762
H	-3.799966	0.046024	0.691384
O	0.421567	-1.169991	-1.987479
H	1.214801	-1.367837	-1.462380
O	0.382403	1.449267	-1.891369
H	0.407798	1.817943	-2.775714
H	0.355501	0.456677	-1.993591
O	0.365493	-1.458171	1.847098
H	-0.351984	-1.746981	1.254919
H	1.175088	-1.571529	1.320456
O	0.292681	1.154545	2.023809
H	0.319722	1.424801	2.942991
H	0.275528	0.155900	2.016342

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.997158
O1	H3	0.958302
H4	O15	0.998363
H5	O13	1.000244
H6	O17	0.974302
O7	H8	0.972705
O7	H11	0.972684
O9	H12	0.973002
O9	H10	0.973378
O13	H14	0.958614
O15	H16	0.958433
O17	H18	0.971644
O19	H20	0.958453
O19	H21	0.998202
O22	H24	0.972443
O22	H23	0.974095
O25	H26	0.958470
O25	H27	0.998820

Total SCF energy

	Value	Units
Total Energy	-686.55629532	Eh
Nuclear Repulsion	617.51919276	Eh
Electronic Energy	-1304.07548808	Eh
One Electron Energy	-2177.78902879	Eh
Two Electron Energy	873.71354071	Eh
Potential Energy	-1368.93709051	Eh
Kinetic Energy	682.38079519	Eh
Virial Ratio	2.00611902

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01016	-0.03989	-0.05005
y	-0.65467	0.05586	-0.59882
z	0.46599	-0.06990	0.39609
μ [Debye]			1.82934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55629532	Eh
Dispersion correction	-0.01069989	Eh
Final Single Point Energy	-686.4838629	Eh
Nuclear Repulsion	617.51919276	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF1_orca
O	2.471864	-1.255861	-0.029465
H	2.541479	-0.262633	0.025085
H	3.366158	-1.600119	-0.037622
H	-2.643741	0.789340	-0.047766
H	-2.228856	-1.268589	-0.105934
H	-0.316674	-1.508071	-1.448994
O	2.379733	1.364967	0.118600
H	1.828963	1.583478	-0.652801
O	-1.560714	1.991211	0.078752
H	-0.967136	1.935751	-0.690698
H	1.777229	1.469771	0.874986
H	-0.983850	1.805569	0.840000
O	-1.534595	-1.987797	-0.141006
H	-1.996265	-2.813028	-0.298471
O	-3.225430	-0.021673	-0.072762
H	-3.799966	0.046024	0.691384
O	0.421567	-1.169991	-1.987479
H	1.214801	-1.367837	-1.462380
O	0.382403	1.449267	-1.891369
H	0.407798	1.817943	-2.775714
H	0.355501	0.456677	-1.993591
O	0.365493	-1.458171	1.847098
H	-0.351984	-1.746981	1.254919
H	1.175088	-1.571529	1.320456
O	0.292681	1.154545	2.023809
H	0.319722	1.424801	2.942991
H	0.275528	0.155900	2.016342

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.997158
O1	H3	0.958302
H4	O15	0.998363
H5	O13	1.000244
H6	O17	0.974302
O7	H8	0.972705
O7	H11	0.972684
O9	H12	0.973002
O9	H10	0.973378
O13	H14	0.958614
O15	H16	0.958433
O17	H18	0.971644
O19	H20	0.958453
O19	H21	0.998202
O22	H24	0.972443
O22	H23	0.974095
O25	H26	0.958470
O25	H27	0.998820

Total SCF energy

	Value	Units
Total Energy	-686.55628264	Eh
Nuclear Repulsion	617.51919276	Eh
Electronic Energy	-1304.07547540	Eh
One Electron Energy	-2177.78864708	Eh
Two Electron Energy	873.71317168	Eh
Potential Energy	-1368.93629756	Eh
Kinetic Energy	682.38001492	Eh
Virial Ratio	2.00612015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01016	-0.03996	-0.05012
y	-0.65467	0.05585	-0.59882
z	0.46599	-0.06977	0.39621
μ [Debye]			1.82954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55628264	Eh
Dispersion correction	-0.01069989	Eh
Final Single Point Energy	-686.48385022	Eh
Nuclear Repulsion	617.51919276	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results